[CPMD-list] error raman spectroscopy

A.Alaka aoa101 at york.ac.uk
Sat Aug 21 17:58:35 CEST 2004


Trying a RAMAN LINEAR RESPONSE CALCULATION. I got this error. Does 
anyone know of a way of getting around this?
Could it have anything to do with specifying the cell parameters  with 
CELL VECTORS?
Thanks in advance. 

 ****************************************************************

 LSD calculation not yet tested. Please complain to
 D.S. (sebastia at mpip-mainz.mpg.de)

 ****************************************************************
 *                    RESPONSE CALCULATIONS                     *
 ****************************************************************


********************************************************RESPONSE*
* RESPONSE TYPE:           RAMAN spectra                        *
* PRECONDITIONER TYPE:     smooth (ds)                          *
* PRECONDITIONER CUTOFF:   0.50000                              *
* WFN CONVERGENCE:         0.100E-04                            *
* GND STATE WFN:                      reciprocal space only     *
* ALGORITHM:               preconditioned conj gradient         *
*                          Fletcher-Reeves variant              *
* CG: ANALYTIC STEPS:     99                                    *
* CG: LENGTH PREFACTOR:    0.80000                              *
********************************************************RESPONSE*
 ***  DO_PERTU| THE NEW SIZE OF THE PROGRAM IS  118882 kBYTES ***
 *** RAMAN calculation

 **********************   perturbations    **********************

 IBRAV =   14


 PROGRAM STOPS IN SUBROUTINE RAMAN_p| CELL TYPE/IBRAV not implemented. 
[PROC=   0]
Fatal error, aborting.
 IBRAV =   14


 PROGRAM STOPS IN SUBROUTINE RAMAN_p| CELL TYPE/IBRAV not implemented. 
[PROC=   2]
Fatal error, aborting.
 IBRAV =   14


 PROGRAM STOPS IN SUBROUTINE RAMAN_p| CELL TYPE/IBRAV not implemented. 
[PROC=   3]
Fatal error, aborting.
 IBRAV =   14


 PROGRAM STOPS IN SUBROUTINE RAMAN_p| CELL TYPE/IBRAV not implemented. 
[PROC=   1]
Fatal error, aborting.
 IBRAV =   14


 PROGRAM STOPS IN SUBROUTINE RAMAN_p| CELL TYPE/IBRAV not implemented. 
[PROC=   4]
Fatal error, aborting.
 IBRAV =   14


 PROGRAM STOPS IN SUBROUTINE RAMAN_p| CELL TYPE/IBRAV not implemented. 
[PROC=   5]
Fatal error, aborting.
 IBRAV =   14





More information about the CPMD-list mailing list